2-methoxy-5-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}benzoic acid

• ChemBase ID: 657256
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C2(CCN(c3ncccc3)CC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCC21CCN(CC2)c1ccccn1
• InChI: InChI=1S/C22H27N3O3/c1-28-19-7-6-17(15-18(19)21(26)27)16-25-12-4-8-22(25)9-13-24(14-10-22)20-5-2-3-11-23-20/h2-3,5-7,11,15H,4,8-10,12-14,16H2,1H3,(H,26,27)
• InChIKey: YZPLYOUMBBLCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-methoxy-5-{[8-(pyridin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}benzoic acid
• Synonyms: 2-methoxy-5-{[8-(2-pyridinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2050738
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4155571
• LogD (pH = 7.4): 0.28333378
• Log P: 0.28735045
• Molar Refractivity: 109.8569 cm^3
• Polarizability: 41.64649 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -4.2
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5